2,3,5-trimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 608426
• 分子式: C15H20N6S
• 平均质量: 316.4245
• 单一同位素质量: 316.14701567
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCSc1n(ccn1)C)C
• Canonical SMILES: Cc1cc(NCCSc2nccn2C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H20N6S/c1-10-9-13(21-14(18-10)11(2)12(3)19-21)16-6-8-22-15-17-5-7-20(15)4/h5,7,9,16H,6,8H2,1-4H3
• InChIKey: HBRKYRIMMKKZKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3,5-trimethyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3,5-trimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7729409
• LogD (pH = 7.4): 1.9480215
• Log P: 1.9509121
• 摩尔折射率: 101.8208 cm^3
• 极化性: 33.732037 Å^3
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.99
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5